CID 147176073

C41H71BN4O12 — CID 147176073

About CID 147176073

CID 147176073 (PubChem CID 147176073) has the molecular formula C41H71BN4O12 and a molecular weight of 822.85 g/mol.

Molecular Properties

• Compound Name: CID 147176073
• PubChem CID: 147176073
• Molecular Formula: C41H71BN4O12
• Molecular Weight: 822.85 g/mol
• Exact Mass: 822.52
• IUPAC Name: —
• SMILES: [B]n1cc(CCN(C)[C@H]2C[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)[C@H](C4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]3(C)OC)[C@@H]2O)nn1
• InChI: InChI=1S/C41H71BN4O12/c1-14-30-41(10,52)34(49)25(6)32(47)21(2)18-40(9,54-13)36(23(4)31(24(5)37(51)57-30)29-19-39(8,53-12)35(50)26(7)56-29)58-38-33(48)28(17-22(3)55-38)45(11)16-15-27-20-46(42)44-43-27/h20-26,28-31,33-36,38,48-50,52H,14-19H2,1-13H3/t21-,22-,23+,24-,25+,26+,28+,29?,30-,31+,33-,34-,35+,36-,38+,39-,40-,41-/m1/s1
• InChIKey: OPHBGUKSSGPJKA-NWRLHHCMSA-N
• XLogP: 1.85
• TPSA: 204.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.85
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 147176073?

The IUPAC name of CID 147176073 (CID 147176073) is not available.

What is the SMILES notation for CID 147176073?

The canonical SMILES for CID 147176073 is [B]n1cc(CCN(C)[C@H]2C[C@@H](C)O[C@@H](O[C@@H]3[C@@H](C)[C@H](C4C[C@@](C)(OC)[C@@H](O)[C@H](C)O4)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]3(C)OC)[C@@H]2O)nn1.

What is the InChIKey of CID 147176073?

The InChIKey is OPHBGUKSSGPJKA-NWRLHHCMSA-N. The full InChI is InChI=1S/C41H71BN4O12/c1-14-30-41(10,52)34(49)25(6)32(47)21(2)18-40(9,54-13)36(23(4)31(24(5)37(51)57-30)29-19-39(8,53-12)35(50)26(7)56-29)58-38-33(48)28(17-22(3)55-38)45(11)16-15-27-20-46(42)44-43-27/h20-26,28-31,33-36,38,48-50,52H,14-19H2,1-13H3/t21-,22-,23+,24-,25+,26+,28+,29?,30-,31+,33-,34-,35+,36-,38+,39-,40-,41-/m1/s1.

What are the key properties of CID 147176073?

CID 147176073 has a molecular weight of 822.85 g/mol, XLogP of 1.85, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 147176073 is sourced from PubChem (CID 147176073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).